3-hydroxy-4-[2-(2-methoxy-5-nitrophenyl)diazen-1-yl]-N-(3-nitrophenyl)naphthalene-2-carboxamide

• ChemBase编号: 798205
• 分子式: C24H17N5O7
• 平均质量: 487.42108
• 单一同位素质量: 487.11279791
• SMILES: c1cc2c(cc1)c(c(c(c2)C(=O)Nc1cc(ccc1)[N+](=O)[O-])O)N=Nc1c(ccc(c1)[N+](=O)[O-])OC
• Canonical SMILES: COc1ccc(cc1N=Nc1c(O)c(cc2c1cccc2)C(=O)Nc1cccc(c1)[N+](=O)[O-])[N+](=O)[O-]
• InChI: InChI=1S/C24H17N5O7/c1-36-21-10-9-17(29(34)35)13-20(21)26-27-22-18-8-3-2-5-14(18)11-19(23(22)30)24(31)25-15-6-4-7-16(12-15)28(32)33/h2-13,30H,1H3,(H,25,31)
• InChIKey: SOFRHZUTPGJWAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-hydroxy-4-[2-(2-methoxy-5-nitrophenyl)diazen-1-yl]-N-(3-nitrophenyl)naphthalene-2-carboxamide
• IUPAC传统名: 3-hydroxy-4-[2-(2-methoxy-5-nitrophenyl)diazen-1-yl]-N-(3-nitrophenyl)naphthalene-2-carboxamide
• 别名: 3-hydroxy-4-((2-methoxy-5-nitrophenyl)azo)-n-(3-nitrophenyl)Naphthalene-2-carboxamide

登记号

• CAS号: 6471-49-4

理论计算性质

• Acid pKa: 10.019342
• 质子受体: 9
• 质子供体: 2
• LogD (pH = 5.5): 5.87922
• LogD (pH = 7.4): 5.878224
• Log P: 5.879233
• 摩尔折射率: 133.4458 cm^3
• 极化性: 48.576683 Å^3
• 极化表面积: 169.56 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

分子性质

产品相关信息

• 纯度: 97%